N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-phenylsulfanylbutanamide

C18H16N2O3S2 — CID 41085947

IUPACN-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-phenylsulfanylbutanamide
SMILESO=C(CCCSc1ccccc1)Nc1nc2cc3c(cc2s1)OCO3
InChIInChI=1S/C18H16N2O3S2/c21-17(7-4-8-24-12-5-2-1-3-6-12)20-18-19-13-9-14-15(23-11-22-14)10-16(13)25-18/h1-3,5-6,9-10H,4,7-8,11H2,(H,19,20,21)
InChIKeyPXTGBMHIVVZXHB-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.54
Rot. Bonds6

About N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-phenylsulfanylbutanamide

N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-phenylsulfanylbutanamide (PubChem CID 41085947) has the molecular formula C18H16N2O3S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-phenylsulfanylbutanamide.

Molecular Properties

Compound NameN-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-phenylsulfanylbutanamide
PubChem CID41085947
Molecular FormulaC18H16N2O3S2
Molecular Weight372.47 g/mol
Exact Mass372.06
IUPAC NameN-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-phenylsulfanylbutanamide
SMILESO=C(CCCSc1ccccc1)Nc1nc2cc3c(cc2s1)OCO3
InChIInChI=1S/C18H16N2O3S2/c21-17(7-4-8-24-12-5-2-1-3-6-12)20-18-19-13-9-14-15(23-11-22-14)10-16(13)25-18/h1-3,5-6,9-10H,4,7-8,11H2,(H,19,20,21)
InChIKeyPXTGBMHIVVZXHB-UHFFFAOYSA-N
XLogP4.54
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-phenylsulfanylpropanamide
CID 7203054
N,N'-bis([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)nonanediamide
CID 43989385
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)pentanamide
CID 7202944
methyl 2-(4-phenylsulfanylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 41085873
4-(benzenesulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)butanamide
CID 18585764
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(4-fluorophenyl)sulfonylbutanamide
CID 41274562
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(4-methylphenoxy)propanamide
CID 167825990
N-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 3315961
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-(4-propan-2-ylphenyl)acetamide
CID 41362715
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide
CID 5310257
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 4281794
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide
CID 8700238

Frequently Asked Questions

What is the IUPAC name of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-phenylsulfanylbutanamide?
The IUPAC name of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-phenylsulfanylbutanamide (CID 41085947) is N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-phenylsulfanylbutanamide.
What is the SMILES notation for N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-phenylsulfanylbutanamide?
The canonical SMILES for N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-phenylsulfanylbutanamide is O=C(CCCSc1ccccc1)Nc1nc2cc3c(cc2s1)OCO3.
What is the InChIKey of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-phenylsulfanylbutanamide?
The InChIKey is PXTGBMHIVVZXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S2/c21-17(7-4-8-24-12-5-2-1-3-6-12)20-18-19-13-9-14-15(23-11-22-14)10-16(13)25-18/h1-3,5-6,9-10H,4,7-8,11H2,(H,19,20,21).
What are the key properties of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-phenylsulfanylbutanamide?
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-phenylsulfanylbutanamide has a molecular weight of 372.47 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-phenylsulfanylbutanamide is sourced from PubChem (CID 41085947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).